XCDensityCorrectionMinimum

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XCDensityCorrectionMinimum

Section Hamiltonian::XC::DensityCorrection
Type logical
Default true

When enabled, the cutoff optimization will return the first minimum of the $q_{xc}$ function if it does not find a value of -1 (details). This is required for atoms or small molecules, but may cause numerical problems.


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